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Tb2Np2Sn3

Alexandria ALEX

Alex-ID: agm009841329 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2Np2Sn3
Alex-ID
agm009841329
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.44
ų
Cell a
11.9606
Å
Cell b
11.9606
Å
Cell c
3.3207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Np2Sn3
Tb
2.00 · 28.6%
Np
2.00 · 28.6%
Sn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2196
eV/atom
Formation energy
-0.2536
eV/atom
Corrected total energy
-48.9297
eV
Raw total energy
-48.9297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3109
Total magnetisation
5.3371
μB

Additional Information

Prototype ID

A2B2C3_173_spg139

Decomposition

TbSn2 Np TbSn

Computed at

2024-04-06 14:59:28

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009841329).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009841329
data_agm009841329
_cell_length_a     11.96056
_cell_length_b     11.96056
_cell_length_c     3.32070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.45677
_cell_volume       174.43725
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.42284 0.57716 0.50000 1.00000
  Tb2 Tb 0.57716 0.42284 0.50000 1.00000
  Np1 Np 0.27551 0.72449 0.50000 1.00000
  Np2 Np 0.72449 0.27551 0.50000 1.00000
  Sn1 Sn 0.15337 0.84663 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.84663 0.15337 0.00000 1.00000
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